3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide

C23H27BrCl2N2O4 — CID 4959624

IUPAC3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C23H27BrCl2N2O4/c1-2-3-4-5-12-31-20-10-8-16(14-18(20)24)23(30)28-27-22(29)7-6-13-32-21-11-9-17(25)15-19(21)26/h8-11,14-15H,2-7,12-13H2,1H3,(H,27,29)(H,28,30)
InChIKeyMZYPLZNWMNKGEP-UHFFFAOYSA-N
MW546.29 g/mol
LogP6.34
Rot. Bonds12

About 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide

3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide (PubChem CID 4959624) has the molecular formula C23H27BrCl2N2O4 and a molecular weight of 546.29 g/mol. Its IUPAC name is 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
PubChem CID4959624
Molecular FormulaC23H27BrCl2N2O4
Molecular Weight546.29 g/mol
Exact Mass544.05
IUPAC Name3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C23H27BrCl2N2O4/c1-2-3-4-5-12-31-20-10-8-16(14-18(20)24)23(30)28-27-22(29)7-6-13-32-21-11-9-17(25)15-19(21)26/h8-11,14-15H,2-7,12-13H2,1H3,(H,27,29)(H,28,30)
InChIKeyMZYPLZNWMNKGEP-UHFFFAOYSA-N
XLogP6.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.29
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4959603
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
3-bromo-N-(2,4-dichlorophenyl)-4-hexoxybenzamide
CID 4959418
3-bromo-N'-(2-ethoxyacetyl)-4-hexoxybenzohydrazide
CID 17140929
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
3-bromo-4-hexoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4959610
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide?
The IUPAC name of 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide (CID 4959624) is 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide.
What is the SMILES notation for 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide?
The canonical SMILES for 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide is CCCCCCOc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide?
The InChIKey is MZYPLZNWMNKGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O4/c1-2-3-4-5-12-31-20-10-8-16(14-18(20)24)23(30)28-27-22(29)7-6-13-32-21-11-9-17(25)15-19(21)26/h8-11,14-15H,2-7,12-13H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide?
3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide has a molecular weight of 546.29 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide is sourced from PubChem (CID 4959624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).